3T2K

Crystal structure of sulfide:quinone oxidoreductase Cys128Ala variant from Acidithiobacillus ferrooxidans with bound trisulfane

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL11-1
Synchrotron site	SSRL
Beamline	BL11-1
Temperature [K]	100
Detector technology	CCD
Collection date	2009-11-28
Detector	MARMOSAIC 325 mm CCD
Wavelength(s)	0.97945
Spacegroup name	P 62 2 2
Unit cell lengths	150.270, 150.270, 81.700
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	38.975 - 2.350
R-factor	0.1968
Rwork	0.193
R-free	0.26380
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.007
RMSD bond angle	1.158
Data reduction software	MOSFLM
Data scaling software	SCALA
Phasing software	PHENIX (1.7.1_743)
Refinement software	PHENIX ((phenix.refine: 1.7.1_743))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	39.000	2.480
High resolution limit [Å]	2.350	2.350
Rmerge	0.144	0.789
Number of reflections	21404
<I/σ(I)>	6.5	1.5
Completeness [%]	92.5	100
Redundancy	4.5	4.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.5	295	30% PEG 600, 0.1 M bis-tris buffer, 0.1 M MgSO4, 0.05% DDM, pH 5.5, VAPOR DIFFUSION, HANGING DROP, temperature 295K